N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C28H30FN7O — CID 138961901

IUPACN-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccc4F)cccc3[nH]2)c1
InChIInChI=1S/C28H30FN7O/c1-15(2)28(37)32-17-10-16(12-30-13-17)23-11-20-24(14-31-23)35-36-26(20)27-33-22-9-5-7-19(25(22)34-27)18-6-3-4-8-21(18)29/h3-10,12-13,15,20,23-24,26,31,35-36H,11,14H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyAFLHEXQUQVIVMD-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.23
Rot. Bonds5

About N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 138961901) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID138961901
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC NameN-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccc4F)cccc3[nH]2)c1
InChIInChI=1S/C28H30FN7O/c1-15(2)28(37)32-17-10-16(12-30-13-17)23-11-20-24(14-31-23)35-36-26(20)27-33-22-9-5-7-19(25(22)34-27)18-6-3-4-8-21(18)29/h3-10,12-13,15,20,23-24,26,31,35-36H,11,14H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyAFLHEXQUQVIVMD-UHFFFAOYSA-N
XLogP4.23
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Related Compounds

2-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 138961961
2-methyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 138961935
5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 138961900
N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 138961963
N-[5-[3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 138961918
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 138961974
2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 138961921
N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 138961979
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 138961992
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 138961994
N-[5-[7-[4-(2-fluorophenyl)-1H-indol-2-yl]-1a,2-dihydro-1H-azirino[2,3-b][1,8]naphthyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 145245632
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 138961983

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 138961901) is N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccc4F)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is AFLHEXQUQVIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-15(2)28(37)32-17-10-16(12-30-13-17)23-11-20-24(14-31-23)35-36-26(20)27-33-22-9-5-7-19(25(22)34-27)18-6-3-4-8-21(18)29/h3-10,12-13,15,20,23-24,26,31,35-36H,11,14H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 499.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 138961901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).